(4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C27H28N2O6 — CID 135911397

IUPAC(4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)c(OC)c1
InChIInChI=1S/C27H28N2O6/c1-14-24-25(18-8-7-17(31-2)13-22(18)33-4)26-19(28-27(24)35-29-14)10-16(11-20(26)30)15-6-9-21(32-3)23(12-15)34-5/h6-9,12-13,16,25,28H,10-11H2,1-5H3/t16-,25-/m0/s1
InChIKeyIPVXRXHUGNMOHC-LMKMVOKYSA-N
MW476.53 g/mol
LogP4.98
Rot. Bonds6

About (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

(4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135911397) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID135911397
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCOc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)c(OC)c1
InChIInChI=1S/C27H28N2O6/c1-14-24-25(18-8-7-17(31-2)13-22(18)33-4)26-19(28-27(24)35-29-14)10-16(11-20(26)30)15-6-9-21(32-3)23(12-15)34-5/h6-9,12-13,16,25,28H,10-11H2,1-5H3/t16-,25-/m0/s1
InChIKeyIPVXRXHUGNMOHC-LMKMVOKYSA-N
XLogP4.98
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one with MolForge

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Related Compounds

7-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910986
4-(2,4-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910939
(4R,7S)-4-(2,4-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135883568
7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910988
(4S,7S)-7-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911331
(4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911347
(4R,7S)-4-(2,5-dimethoxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746367
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746331
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135906205
7-(3,4-dimethoxyphenyl)-3-methyl-4-propan-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135998960
(4S,7S)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911363
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746390

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 135911397) is (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)c(OC)c4)CC3=O)Nc3onc(C)c32)c(OC)c1.
What is the InChIKey of (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is IPVXRXHUGNMOHC-LMKMVOKYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-14-24-25(18-8-7-17(31-2)13-22(18)33-4)26-19(28-27(24)35-29-14)10-16(11-20(26)30)15-6-9-21(32-3)23(12-15)34-5/h6-9,12-13,16,25,28H,10-11H2,1-5H3/t16-,25-/m0/s1.
What are the key properties of (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 476.53 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135911397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).